(3Z)-3-[(E)-1-amino-2-fluorobut-2-enylidene]-4-methylidenepyrrolidin-2-one

C9H11FN2O — CID 145315235

IUPAC(3Z)-3-[(E)-1-amino-2-fluorobut-2-enylidene]-4-methylidenepyrrolidin-2-one
SMILESC=C1CNC(=O)/C1=C(N)/C(F)=C\C
InChIInChI=1S/C9H11FN2O/c1-3-6(10)8(11)7-5(2)4-12-9(7)13/h3H,2,4,11H2,1H3,(H,12,13)/b6-3+,8-7-
InChIKeyPJGQKEOOFDKLLN-DGEKEWMVSA-N
MW182.20 g/mol
LogP0.76
Rot. Bonds1

About (3Z)-3-[(E)-1-amino-2-fluorobut-2-enylidene]-4-methylidenepyrrolidin-2-one

(3Z)-3-[(E)-1-amino-2-fluorobut-2-enylidene]-4-methylidenepyrrolidin-2-one (PubChem CID 145315235) has the molecular formula C9H11FN2O and a molecular weight of 182.20 g/mol. Its IUPAC name is (3Z)-3-[(E)-1-amino-2-fluorobut-2-enylidene]-4-methylidenepyrrolidin-2-one.

Molecular Properties

Compound Name(3Z)-3-[(E)-1-amino-2-fluorobut-2-enylidene]-4-methylidenepyrrolidin-2-one
PubChem CID145315235
Molecular FormulaC9H11FN2O
Molecular Weight182.20 g/mol
Exact Mass182.09
IUPAC Name(3Z)-3-[(E)-1-amino-2-fluorobut-2-enylidene]-4-methylidenepyrrolidin-2-one
SMILESC=C1CNC(=O)/C1=C(N)/C(F)=C\C
InChIInChI=1S/C9H11FN2O/c1-3-6(10)8(11)7-5(2)4-12-9(7)13/h3H,2,4,11H2,1H3,(H,12,13)/b6-3+,8-7-
InChIKeyPJGQKEOOFDKLLN-DGEKEWMVSA-N
XLogP0.76
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.20
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-Amino-2-(2-fluoroethyl)-1,7-dihydrocyclohepta[c]pyrrol-3-one
CID 117812870
(4Z,5Z)-4-(aminomethylidene)-5-[(E)-1-fluorobut-2-enylidene]-1H-pyrrole-3-carboxamide
CID 155005463
(3Z)-1-methyl-3-[2,2,2-trifluoro-1-(methylamino)ethylidene]pyrrolidin-2-one
CID 133666484
(E)-2-ethyl-N-[2-(ethylamino)ethyl]-3-[[(2Z)-2-[(4Z)-4-(2-fluoroprop-2-enylidene)-2-oxopyrrolidin-3-ylidene]ethyl]amino]but-2-enamide
CID 144409900
(3E,4E)-4-ethylidene-3-prop-2-enylidenepyrrolidin-2-one
CID 88226744
2,3,5,6-tetrahydro-1H-pyrrolo[3,2-c]azepin-4-one
CID 140402156
(3E)-3-[(Z)-but-2-enylidene]-4-methylidenepyrrolidin-2-one
CID 142450054
ethane;(3E)-4-methylidene-3-(2-methylprop-2-enylidene)pyrrolidin-2-one
CID 143806884
ethane;(3E)-3-[(Z)-2-methylbut-2-enylidene]-4-methylidenepyrrolidin-2-one
CID 143841262
(4Z)-4-[(Z)-2-methyl-3-(methylamino)prop-2-enylidene]pyrrolidin-2-one
CID 143862129
5-amino-N-(cyclopenta-1,3,4-trien-1-ylmethyl)-1,2,3,6-tetrahydropyridine-4-carboxamide
CID 144236603
acetylene;ethane;(E)-2-ethyl-N-[2-(ethylamino)ethyl]-3-[[(2Z)-2-[(4Z)-4-(2-fluoroprop-2-enylidene)-2-oxopyrrolidin-3-ylidene]ethyl]amino]but-2-enamide
CID 144409899

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(E)-1-amino-2-fluorobut-2-enylidene]-4-methylidenepyrrolidin-2-one?
The IUPAC name of (3Z)-3-[(E)-1-amino-2-fluorobut-2-enylidene]-4-methylidenepyrrolidin-2-one (CID 145315235) is (3Z)-3-[(E)-1-amino-2-fluorobut-2-enylidene]-4-methylidenepyrrolidin-2-one.
What is the SMILES notation for (3Z)-3-[(E)-1-amino-2-fluorobut-2-enylidene]-4-methylidenepyrrolidin-2-one?
The canonical SMILES for (3Z)-3-[(E)-1-amino-2-fluorobut-2-enylidene]-4-methylidenepyrrolidin-2-one is C=C1CNC(=O)/C1=C(N)/C(F)=C\C.
What is the InChIKey of (3Z)-3-[(E)-1-amino-2-fluorobut-2-enylidene]-4-methylidenepyrrolidin-2-one?
The InChIKey is PJGQKEOOFDKLLN-DGEKEWMVSA-N. The full InChI is InChI=1S/C9H11FN2O/c1-3-6(10)8(11)7-5(2)4-12-9(7)13/h3H,2,4,11H2,1H3,(H,12,13)/b6-3+,8-7-.
What are the key properties of (3Z)-3-[(E)-1-amino-2-fluorobut-2-enylidene]-4-methylidenepyrrolidin-2-one?
(3Z)-3-[(E)-1-amino-2-fluorobut-2-enylidene]-4-methylidenepyrrolidin-2-one has a molecular weight of 182.20 g/mol, XLogP of 0.76, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(E)-1-amino-2-fluorobut-2-enylidene]-4-methylidenepyrrolidin-2-one is sourced from PubChem (CID 145315235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).